3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

C22H19N3O3S2 — CID 25320022

IUPAC3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESCSc1ccc2nc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)sc2c1
InChIInChI=1S/C22H19N3O3S2/c1-29-15-6-7-17-19(13-15)30-22(23-17)25-10-8-24(9-11-25)20(26)16-12-14-4-2-3-5-18(14)28-21(16)27/h2-7,12-13H,8-11H2,1H3
InChIKeyVYHVDKQBVWDHQR-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.09
Rot. Bonds3

About 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 25320022) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
PubChem CID25320022
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESCSc1ccc2nc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)sc2c1
InChIInChI=1S/C22H19N3O3S2/c1-29-15-6-7-17-19(13-15)30-22(23-17)25-10-8-24(9-11-25)20(26)16-12-14-4-2-3-5-18(14)28-21(16)27/h2-7,12-13H,8-11H2,1H3
InChIKeyVYHVDKQBVWDHQR-UHFFFAOYSA-N
XLogP4.09
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41115293
3-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 25319394
3-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 7577702
(3-fluorophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 8702667
(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319983
3-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41116826
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate
CID 8611372
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
(3-ethylsulfonylphenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320151
3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41074352
[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 25320219
3-(azepane-1-carbonyl)chromen-2-one
CID 716526

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (CID 25320022) is 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is CSc1ccc2nc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)sc2c1.
What is the InChIKey of 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is VYHVDKQBVWDHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-29-15-6-7-17-19(13-15)30-22(23-17)25-10-8-24(9-11-25)20(26)16-12-14-4-2-3-5-18(14)28-21(16)27/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 437.55 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 25320022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).